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NIH-ZINC06577765

 MMsINC code: MMs02542089
Type: Neutral
Formula: C23H29N5O4
SMILES:   O1CCN(CC1)c1nnc(N2CCN(CC2)C(=O)CCC(=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C23H29N5O4/c1-31-19-4-2-18(3-5-19)20(29)6-9-23(30)28-12-10-26(11-13-28)21-7-8-22(25-24-21)27-14-16-32-17-15-27/h2-5,7-8H,6,9-17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.516 g/mol  logS: -3.01727  SlogP: 1.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377518  Sterimol/B1: 2.84946  Sterimol/B2: 3.50643  Sterimol/B3: 5.29176
  Sterimol/B4: 5.88095  Sterimol/L: 25.0708 
 
 Surface and Volume Properties
  Accessible surface: 755.021  Positive charged surface: 573.622  Negative charged surface: 181.399  Volume: 419
  Hydrophobic surface: 611.319  Hydrophilic surface: 143.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.